1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(2-methylphenyl)sulfanylpropan-2-amine

C18H21NS — CID 66397190

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(2-methylphenyl)sulfanylpropan-2-amine
SMILESCc1ccccc1SCC(N)CC1Cc2ccccc21
InChIInChI=1S/C18H21NS/c1-13-6-2-5-9-18(13)20-12-16(19)11-15-10-14-7-3-4-8-17(14)15/h2-9,15-16H,10-12,19H2,1H3
InChIKeyRQHHWTMNWVUFGR-UHFFFAOYSA-N
MW283.44 g/mol
LogP4.14
Rot. Bonds5

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(2-methylphenyl)sulfanylpropan-2-amine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(2-methylphenyl)sulfanylpropan-2-amine (PubChem CID 66397190) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(2-methylphenyl)sulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(2-methylphenyl)sulfanylpropan-2-amine
PubChem CID66397190
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(2-methylphenyl)sulfanylpropan-2-amine
SMILESCc1ccccc1SCC(N)CC1Cc2ccccc21
InChIInChI=1S/C18H21NS/c1-13-6-2-5-9-18(13)20-12-16(19)11-15-10-14-7-3-4-8-17(14)15/h2-9,15-16H,10-12,19H2,1H3
InChIKeyRQHHWTMNWVUFGR-UHFFFAOYSA-N
XLogP4.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(2-methylphenyl)sulfanylpropan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(4-fluorophenyl)sulfanylpropan-2-amine
CID 66396805
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)hexan-2-amine
CID 79413170
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)propan-2-amine
CID 66419915
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methoxy-4-methylpentan-2-amine
CID 103028488
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methylfuran-2-yl)ethanamine
CID 113455191
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propan-2-ylhydrazine
CID 105201338
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine
CID 105003700
(2R)-2-amino-3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanoic acid
CID 106702789
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-dimethylphenyl)ethyl]hydrazine
CID 105319368
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 79054173
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-phenylsulfanylpropan-2-ol
CID 66419569
1-cyclohexyl-2-(2-methylphenyl)sulfanylethanamine
CID 66096114

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(2-methylphenyl)sulfanylpropan-2-amine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(2-methylphenyl)sulfanylpropan-2-amine (CID 66397190) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(2-methylphenyl)sulfanylpropan-2-amine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(2-methylphenyl)sulfanylpropan-2-amine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(2-methylphenyl)sulfanylpropan-2-amine is Cc1ccccc1SCC(N)CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(2-methylphenyl)sulfanylpropan-2-amine?
The InChIKey is RQHHWTMNWVUFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS/c1-13-6-2-5-9-18(13)20-12-16(19)11-15-10-14-7-3-4-8-17(14)15/h2-9,15-16H,10-12,19H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(2-methylphenyl)sulfanylpropan-2-amine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(2-methylphenyl)sulfanylpropan-2-amine has a molecular weight of 283.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-3-(2-methylphenyl)sulfanylpropan-2-amine is sourced from PubChem (CID 66397190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).